4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C23H30ClN3OS — CID 44922896

IUPAC4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(C)(C)C)cc3)sc2c1.Cl
InChIInChI=1S/C23H29N3OS.ClH/c1-16-7-12-19-20(15-16)28-22(24-19)26(14-13-25(5)6)21(27)17-8-10-18(11-9-17)23(2,3)4;/h7-12,15H,13-14H2,1-6H3;1H
InChIKeyJQLRAXNRMHYEDN-UHFFFAOYSA-N
MW432.03 g/mol
LogP5.53
Rot. Bonds5

About 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44922896) has the molecular formula C23H30ClN3OS and a molecular weight of 432.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44922896
Molecular FormulaC23H30ClN3OS
Molecular Weight432.03 g/mol
Exact Mass431.18
IUPAC Name4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(C)(C)C)cc3)sc2c1.Cl
InChIInChI=1S/C23H29N3OS.ClH/c1-16-7-12-19-20(15-16)28-22(24-19)26(14-13-25(5)6)21(27)17-8-10-18(11-9-17)23(2,3)4;/h7-12,15H,13-14H2,1-6H3;1H
InChIKeyJQLRAXNRMHYEDN-UHFFFAOYSA-N
XLogP5.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.03
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507379
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958489
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922899
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924084
N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922926
N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922869
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 7507304
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929621
N-[3-(dimethylamino)propyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16798992
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7507264
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16896513

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44922896) is 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(C)(C)C)cc3)sc2c1.Cl.
What is the InChIKey of 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is JQLRAXNRMHYEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS.ClH/c1-16-7-12-19-20(15-16)28-22(24-19)26(14-13-25(5)6)21(27)17-8-10-18(11-9-17)23(2,3)4;/h7-12,15H,13-14H2,1-6H3;1H.
What are the key properties of 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 432.03 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44922896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).